2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one

C35H42N4O3S — CID 174350799

About 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one

2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one (PubChem CID 174350799) has the molecular formula C35H42N4O3S and a molecular weight of 598.81 g/mol. Its IUPAC name is 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one.

Molecular Properties

• Compound Name: 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one
• PubChem CID: 174350799
• Molecular Formula: C35H42N4O3S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one
• SMILES: CCCCC1=NC2(CC3CC3C2)C(=O)N1Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC2CC2)c1
• InChI: InChI=1S/C35H42N4O3S/c1-4-5-10-32-36-35(17-26-16-27(26)18-35)34(40)39(32)19-25-13-14-29(28(15-25)21-41-20-24-11-12-24)30-8-6-7-9-31(30)43-38-33-22(2)23(3)42-37-33/h6-9,13-15,24,26-27H,4-5,10-12,16-21H2,1-3H3,(H,37,38)
• InChIKey: NLGFBDYMUXMFTM-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?

The IUPAC name of 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one (CID 174350799) is 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one.

What is the SMILES notation for 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?

The canonical SMILES for 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one is CCCCC1=NC2(CC3CC3C2)C(=O)N1Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC2CC2)c1.

What is the InChIKey of 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?

The InChIKey is NLGFBDYMUXMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3S/c1-4-5-10-32-36-35(17-26-16-27(26)18-35)34(40)39(32)19-25-13-14-29(28(15-25)21-41-20-24-11-12-24)30-8-6-7-9-31(30)43-38-33-22(2)23(3)42-37-33/h6-9,13-15,24,26-27H,4-5,10-12,16-21H2,1-3H3,(H,37,38).

What are the key properties of 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one?

2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one has a molecular weight of 598.81 g/mol, XLogP of 8.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-butyl-3'-[[3-(cyclopropylmethoxymethyl)-4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one is sourced from PubChem (CID 174350799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).